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FeSbTe2

Alexandria ALEX

Alex-ID: agm003908306 · Space group: Amm2 (#38)

Basic Information

Formula
FeSbTe2
Alex-ID
agm003908306
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
98.75
ų
Cell a
3.9233
Å
Cell b
5.5777
Å
Cell c
5.5780
Å
α angle
54.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeSbTe2
Fe
1.00 · 25.0%
Sb
1.00 · 25.0%
Te
2.00 · 50.0%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-18.6431
eV
Raw total energy
-18.6431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
3.3884
Total magnetisation
1.0606
μB

Additional Information

Prototype ID

ABC2_261_spg10

Decomposition

Sb2Te3 FeSbTe FeTe2

Computed at

2023-03-10 15:47:38.797051

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003908306).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003908306
data_agm003908306
_cell_length_a     3.92330
_cell_length_b     5.57775
_cell_length_c     5.57800
_cell_angle_alpha  54.00094
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       98.75332
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Fe1 Fe 0.00000 0.49984 0.49987 1.00000
  Sb1 Sb 0.50000 0.66906 0.66903 1.00000
  Te1 Te 0.00000 0.00306 0.00309 1.00000
  Te2 Te 0.50000 0.32805 0.32800 1.00000
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